A Novel Spherical Boron Phosphide as a High-Efficiency Overall Water Splitting Catalyst: A Density Functional Theory Study
| العنوان: | A Novel Spherical Boron Phosphide as a High-Efficiency Overall Water Splitting Catalyst: A Density Functional Theory Study |
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| المؤلفون: | Yang Wang, Geping Yin, Lihua Kang, Wanqi Gong, Pengjian Zuo |
| المصدر: | Catalysis Letters. 150:544-554 |
| بيانات النشر: | Springer Science and Business Media LLC, 2019. |
| سنة النشر: | 2019 |
| مصطلحات موضوعية: | 010405 organic chemistry, chemistry.chemical_element, General Chemistry, 010402 general chemistry, 01 natural sciences, Catalysis, Transition state, 0104 chemical sciences, Dodecahedron, Crystallography, chemistry.chemical_compound, Chemical bond, chemistry, Molecule, Water splitting, Density functional theory, Boron phosphide, Boron |
| الوصف: | We built a novel boron phosphide isomer with spherical structure firstly. This boron phosphide isomer is a highly symmetrical perfect dodecahedron composed of 8 boron atoms and 12 phosphorus atoms, in which each five-membered ring containing two boron atoms and three phosphorus atoms. We also investigated its structural characterizations including characteristic peaks and their corresponding vibration modes by simulating the IR, Raman and NMR spectrum. It is found that the novel boron phosphide isomer has a high activity for water molecule splitting. This unique B–P bridge structure can adsorb one water molecule and break its strong O–H chemical bond. The whole reaction of overall water splitting consists of five transition states and four intermediates, and the breaking of O–H bond with the activation energy of 2.92 eV is the rate-controlling step. The B8P12 molecular holds the stable spherical structure during the whole water splitting process. |
| تدمد: | 1572-879X 1011-372X |
| DOI: | 10.1007/s10562-019-02996-0 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_________::f40bba647de16ce9b4979d4edbf54e96 https://doi.org/10.1007/s10562-019-02996-0 |
| Rights: | CLOSED |
| رقم الانضمام: | edsair.doi...........f40bba647de16ce9b4979d4edbf54e96 |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 1572879X 1011372X |
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| DOI: | 10.1007/s10562-019-02996-0 |